N-{2-[2-(butan-2-yl)phenoxy]propyl}-2,4,6-trimethylaniline

• ChemBase ID: 28890
• Molecular Formular: C22H31NO
• Molecular Mass: 325.48764
• Monoisotopic Mass: 325.24056462
• SMILES: c1(NCC(Oc2c(C(CC)C)cccc2)C)c(cc(cc1C)C)C
• Canonical SMILES: CCC(c1ccccc1OC(CNc1c(C)cc(cc1C)C)C)C
• InChI: InChI=1S/C22H31NO/c1-7-16(3)20-10-8-9-11-21(20)24-19(6)14-23-22-17(4)12-15(2)13-18(22)5/h8-13,16,19,23H,7,14H2,1-6H3
• InChIKey: IIKAIDKYHFUSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(butan-2-yl)phenoxy]propyl}-2,4,6-trimethylaniline
• IUPAC Traditional name: 2,4,6-trimethyl-N-{2-[2-(sec-butyl)phenoxy]propyl}aniline
• Synonyms: N-{2-[2-(sec-Butyl)phenoxy]propyl}-2,4,6-trimethylaniline

Database IDs

• MDL Number: MFCD10687573
• PubChem SID: 160992197
• PubChem CID: 46736161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.6956654
• LogD (pH = 7.4): 6.735952
• Log P: 6.7364907
• Molar Refractivity: 105.1382 cm^3
• Polarizability: 39.907555 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false